1-octadecylsulfanyloctacosane

C46H94S — CID 87077538

IUPAC1-octadecylsulfanyloctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H94S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyRBYFCZLQSHNIED-UHFFFAOYSA-N
MW679.32 g/mol
LogP18.14
Rot. Bonds44

About 1-octadecylsulfanyloctacosane

1-octadecylsulfanyloctacosane (PubChem CID 87077538) has the molecular formula C46H94S and a molecular weight of 679.32 g/mol. Its IUPAC name is 1-octadecylsulfanyloctacosane.

Molecular Properties

Compound Name1-octadecylsulfanyloctacosane
PubChem CID87077538
Molecular FormulaC46H94S
Molecular Weight679.32 g/mol
Exact Mass678.71
IUPAC Name1-octadecylsulfanyloctacosane
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C46H94S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3
InChIKeyRBYFCZLQSHNIED-UHFFFAOYSA-N
XLogP18.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds44
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.32
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-octadecylsulfanyloctacosane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexylsulfanyl-8-pentylsulfanyloctane
CID 167032436
1-nonylsulfanyldodecane
CID 87077738
1-dodecylsulfanylicosane
CID 87077505
1-tetracosylsulfanyloctacosane
CID 87077758
1-hexylsulfanylicosane
CID 87077585
1-hexylsulfanyloctane
CID 15742910
1-hexylsulfanyloctadecane
CID 21424485
1-hexylsulfanyltetradecane
CID 87077491
1-tetracosylsulfanyltetracosane
CID 14647813
1-decylsulfanyldecane;hydrofluoride
CID 174965550
1-(3-hexadecylsulfanylpropylsulfanyl)hexadecane
CID 157137838
1-propylsulfanylhexadecane
CID 19914808

Frequently Asked Questions

What is the IUPAC name of 1-octadecylsulfanyloctacosane?
The IUPAC name of 1-octadecylsulfanyloctacosane (CID 87077538) is 1-octadecylsulfanyloctacosane.
What is the SMILES notation for 1-octadecylsulfanyloctacosane?
The canonical SMILES for 1-octadecylsulfanyloctacosane is CCCCCCCCCCCCCCCCCCCCCCCCCCCCSCCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-octadecylsulfanyloctacosane?
The InChIKey is RBYFCZLQSHNIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H94S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-46-47-45-43-41-39-37-35-33-31-20-18-16-14-12-10-8-6-4-2/h3-46H2,1-2H3.
What are the key properties of 1-octadecylsulfanyloctacosane?
1-octadecylsulfanyloctacosane has a molecular weight of 679.32 g/mol, XLogP of 18.14, 44 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-octadecylsulfanyloctacosane is sourced from PubChem (CID 87077538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).